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NIH-ZINC02975388

 MMsINC code: MMs02525415
Type: Neutral
Formula: C21H21N5O4S
SMILES:   S=C1Nc2c(cc3OCOc3c2)C(=O)N1CCC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H21N5O4S/c27-19(25-9-7-24(8-10-25)18-3-1-2-5-22-18)4-6-26-20(28)14-11-16-17(30-13-29-16)12-15(14)23-21(26)31/h1-3,5,11-12H,4,6-10,13H2,(H,23,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.496 g/mol  logS: -3.89418  SlogP: 1.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495959  Sterimol/B1: 2.49809  Sterimol/B2: 2.70762  Sterimol/B3: 4.61161
  Sterimol/B4: 8.46642  Sterimol/L: 20.0584 
 
 Surface and Volume Properties
  Accessible surface: 686.864  Positive charged surface: 460.985  Negative charged surface: 225.879  Volume: 387.75
  Hydrophobic surface: 464.47  Hydrophilic surface: 222.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.